6-(Dimethylamino)-4-(4-hydroxyphenyl)-4-phenyl-3-heptanone
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccc(cc2)O
InChI=1S/C21H27NO2/c1-5-20(24)21(15-16(2)22(3)4,17-9-7-6-8-10-17)18-11-13-19(23)14-12-18/h6-14,16,23H,5,15H2,1-4H3
MNOLUSMZZLSOKM-UHFFFAOYSA-N
CSID:2339949, http://www.chemspider.com/Chemical-Structure.2339949.html (accessed 15:42, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.27 (Adapted Stein & Brown method) Melting Pt (deg C): 165.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-008 (Modified Grain method) Subcooled liquid VP: 3.75E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 239.4 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.415E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -11.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4541 Biowin2 (Non-Linear Model) : 0.0354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0689 (months ) Biowin4 (Primary Survey Model) : 2.9591 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0324 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9570 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5E-005 Pa (3.75E-007 mm Hg) Log Koa (Koawin est ): 15.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.06 Octanol/air (Koa) model: 568 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.828 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.0172 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.179E+005 Log Koc: 5.071 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.138 (BCF = 137.5) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 5.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+010 hours (8.496E+008 days) Half-Life from Model Lake : 2.224E+011 hours (9.268E+009 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.21e-007 1.82 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight